Prediction of the datasets modelability for the building of QSAR classification models by means of the centroid based rivality index

DOI10.1007/S10910-018-0972-8zbMATH Open1416.92063OpenAlexW2898730156WikidataQ129002071 ScholiaQ129002071MaRDI QIDQ2000910FDOQ2000910

Authors: Irene Luque Ruiz, Miguel Ángel Gómez-Nieto 

Publication date: 1 July 2019

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-018-0972-8

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zbMATH Keywords

centroid based rivality indexmodelability indexQSAR classificationrivality index

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Cites Work

• An ensemble approach for in silico prediction of Ames mutagenicity

Cited In (1)

• The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies

Uses Software

• PaDEL-Descriptor

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